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I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for C4H4N2 (Succinonitrile)

Other names
1,4-Butanedinitrile; 1,2-Dicyanoethane; Butanedinitrile; Deprelin; Dician; Dinile; Disuxyl; Ethane, 1,2-dicyano-; Ethylene cyanide; Ethylene dicyanide; Evanex; NCCH2CH2CN; s-Dicyanoethane; Succinic acid dinitrile; Succinic acid nitrile; Succinic dinitrile; Succinil; Succinodinitrile; Succinonitrile; Sukcinonitril; Suxil; sym-Dicyanoethane; USAF a-9442;
INChI
InChI=1/C4H4N2/c5-3-1-2-4-6/h1-2H2

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Energies
Entropies		 Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation      
Energy 0K   192  
Energy 298.15K   180  
Atomization Enthalpy 298.15K x174x
Atomization Enthalpy 0K  176 
Entropy (298.15K) entropy  163 
Entropy at any temperature   163  
Integrated Heat Capacity integrated heat capacity  163 
Heat Capacity (Cp) Heat capacity  163 
Nuclear Repulsion Energy   176  
HOMO-LUMO Energies HOMO energies   165  
Barriers to Internal Rotation internal rotation  13 
Geometries Cartesians x147  
Internal Coordinates bond lengths bond angles x147x
Products of moments of inertia moments of inertia  168 
Rotational Constants rotational constants  172 
Point Group  173 
Vibrations Vibrational Frequencies vibrations x169x
Vibrational Intensities  168 
Zero-point energies  169 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   147  
Dipole dipole  148 
Quadrupole quadrupole  145 
Polarizability polarizability  131 
Other results Spin   0  
Number of basis functions   23  
Diagnostics   4  
Conformations   1